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Contribution: Article
Journal: JOURNAL OF CHEMICAL PHYSICS
Publication date: 2021/04/14
DOI: 10.1063/5.0046906
Possible Formation and Destruction of the OD+ Ions in the Interstellar Medium
Authors: Bulut, Niyazi; Roncero, Octavio; Lique, Francois
Contribution: Article
Journal: JOURNAL OF PHYSICAL CHEMISTRY A
Publication date: 2020/08/13
Non-adiabatic quantum dynamics of the electronic quenching OH(A(2)sigma(+)) + Kr
Authors: Gamallo, Pablo; Zanchet, Alexandre; Aoiz, F. Javier; Petrongolo, Carlo
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2020/08/14
DOI: 10.1039/d0cp02512g
Site-specific hydrogen-atom elimination in photoexcited alkyl radicals
Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2021/01/21
DOI: 10.1039/d0cp05410k
Near-resonant effects in the quantum dynamics of the H+H2+->H2+H+ charge transfer reaction and isotopic variants
Authors: Sanz-Sanz, Cristina; Aguado, Alfredo; Roncero, Octavio
Contribution: Article
Journal: JOURNAL OF CHEMICAL PHYSICS
Publication date: 2021/03/14
DOI: 10.1063/5.0044320
Neural network potential energy surface for the low temperature ring polymer molecular dynamics of the H2CO + OH reaction
Authors: del Mazo-Sevillano, Pablo; Aguado, Alfredo; Roncero, Octavio
Contribution: Article
Journal: JOURNAL OF CHEMICAL PHYSICS
Publication date: 2021/03/07
DOI: 10.1063/5.0044009
Site-specific hydrogen-atom elimination in photoexcited alkyl radicals
Authors: Chicharro, David, V; Zanchet, Alexandre; Bouallagui, Aymen; Rubio-Lago, Luis; Garcia-Vela, Alberto; Banares, Luis; Marggi Poullain, Sonia
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2021/01/21
DOI: 10.1039/d0cp05410k
Rotational spectra of van der Waals complexes: pyrrole-Ne and pyrrole-Ne-2
Authors: Peña, Isabel; Cabezas, Carlos
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2020/11/28
DOI: 10.1039/d0cp04580b
Atomistic simulations of the aggregation of small aromatic molecules in homogenous and heterogenous mixtures
Authors: Thomas, Michael; Suarez-Martinez, Irene; Yu, Li-Juan; Karton, Amir; Chandler, Graham S.; Robinson, Marc; Cherchneff, Isabelle; Talbi, Dahbia; Spagnoli, Dino
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2020/10/07
DOI: 10.1039/d0cp02622k
Intrinsic folding of the cysteine residue: competition between folded and extended forms mediated by the -SH group
Authors: Goldsztejn, Gildas; Mundlapati, Venkateswara Rao; Brenner, Valerie; Gloaguen, Eric; Mons, Michel; Cabezas, Carlos; Leon, Iker; Luis Alonso, Jose
Contribution: Article
Journal: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Publication date: 2020/09/28
DOI: 10.1039/d0cp03136d